FMO DATABASE

FMODB ID: J3GN9

Calculation Name: 2V0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q61033

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1757116.292369
FMO2-HF: Nuclear repulsion	1681613.429442
FMO2-HF: Total energy	-75502.862927
FMO2-MP2: Total energy	-75719.499723

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:465:HIS)

Summations of interaction energy for fragment #1(A:465:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.381	-1.047	0.19	-1.331	-2.193	0.008

Interaction energy analysis for fragmet #1(A:465:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.028

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	467	LEU	0	-0.059	-0.013	3.595	-4.090	-1.286	0.065	-1.174	-1.695	0.008
4	A	468	THR	0	-0.011	-0.019	5.376	0.443	0.485	-0.001	-0.005	-0.036	0.000
5	A	469	THR	0	-0.015	-0.048	8.931	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	470	LEU	0	-0.033	-0.011	12.522	0.041	0.041	0.000	0.000	0.000	0.000
7	A	471	GLY	0	-0.013	0.005	15.768	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	472	VAL	0	0.013	0.002	15.958	0.027	0.027	0.000	0.000	0.000	0.000
9	A	473	GLU	-1	-0.975	-0.971	11.071	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	489	PRO	0	-0.022	-0.016	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	490	SER	0	-0.012	-0.010	29.970	0.014	0.014	0.000	0.000	0.000	0.000
12	A	491	PHE	0	0.022	0.010	24.643	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	492	PRO	0	-0.010	-0.001	26.697	0.017	0.017	0.000	0.000	0.000	0.000
14	A	493	LEU	0	-0.004	-0.003	27.859	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	494	HIS	0	0.083	0.035	21.248	0.012	0.012	0.000	0.000	0.000	0.000
16	A	495	GLU	-1	-0.857	-0.939	26.042	-0.148	-0.148	0.000	0.000	0.000	0.000
17	A	496	SER	0	0.008	-0.009	24.290	0.009	0.009	0.000	0.000	0.000	0.000
18	A	497	ILE	0	-0.013	0.004	26.501	0.016	0.016	0.000	0.000	0.000	0.000
19	A	498	LEU	0	-0.002	0.004	28.778	0.015	0.015	0.000	0.000	0.000	0.000
20	A	499	LYS	1	0.874	0.943	29.213	0.089	0.089	0.000	0.000	0.000	0.000
21	A	500	VAL	0	0.029	0.020	28.597	0.011	0.011	0.000	0.000	0.000	0.000
22	A	501	VAL	0	0.004	-0.008	31.441	0.010	0.010	0.000	0.000	0.000	0.000
23	A	502	GLU	-1	-0.907	-0.942	34.390	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	503	GLU	-1	-0.841	-0.918	31.905	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	504	GLU	-1	-0.808	-0.892	34.958	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	505	TRP	0	-0.069	-0.054	37.432	0.002	0.002	0.000	0.000	0.000	0.000
27	A	506	GLN	0	-0.068	-0.029	38.427	0.003	0.003	0.000	0.000	0.000	0.000
28	A	507	GLN	0	-0.073	-0.052	41.079	0.001	0.001	0.000	0.000	0.000	0.000
29	A	508	ILE	0	0.009	0.020	42.347	0.001	0.001	0.000	0.000	0.000	0.000
30	A	509	ASP	-1	-0.853	-0.898	43.792	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	510	ARG	1	0.812	0.908	37.184	0.032	0.032	0.000	0.000	0.000	0.000
32	A	511	GLN	0	-0.036	-0.027	42.104	0.000	0.000	0.000	0.000	0.000	0.000
33	A	512	LEU	0	0.008	0.022	39.048	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	513	PRO	0	0.011	0.003	34.541	0.005	0.005	0.000	0.000	0.000	0.000
35	A	514	SER	0	0.021	0.017	36.016	0.000	0.000	0.000	0.000	0.000	0.000
36	A	515	VAL	0	0.064	0.024	31.737	0.001	0.001	0.000	0.000	0.000	0.000
37	A	516	ALA	0	-0.028	-0.018	31.912	0.004	0.004	0.000	0.000	0.000	0.000
38	A	517	CYS	0	-0.040	-0.031	31.085	0.003	0.003	0.000	0.000	0.000	0.000
39	A	518	ARG	1	0.966	0.994	26.951	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	519	TYR	0	-0.012	-0.021	25.189	0.006	0.006	0.000	0.000	0.000	0.000
41	A	520	PRO	0	0.016	0.026	28.782	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	521	VAL	0	0.047	0.036	31.481	0.000	0.000	0.000	0.000	0.000	0.000
43	A	522	SER	0	-0.005	-0.004	31.367	0.006	0.006	0.000	0.000	0.000	0.000
44	A	523	SER	0	0.000	-0.008	33.785	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	524	ILE	0	0.029	0.005	37.514	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	525	GLU	-1	-0.935	-0.967	40.563	0.023	0.023	0.000	0.000	0.000	0.000
47	A	526	ALA	0	0.032	0.016	37.088	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	527	ALA	0	0.024	0.008	39.100	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	528	ARG	1	0.944	0.969	40.319	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	529	ILE	0	-0.041	-0.017	40.900	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	530	LEU	0	-0.014	-0.001	36.381	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	531	SER	0	-0.078	-0.020	40.693	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	532	VAL	0	0.046	0.009	43.407	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	533	PRO	0	-0.042	-0.005	45.846	0.002	0.002	0.000	0.000	0.000	0.000
55	A	534	LYS	1	0.949	0.960	48.704	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	535	VAL	0	0.000	0.007	51.943	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	536	ASP	-1	-0.890	-0.943	55.365	0.003	0.003	0.000	0.000	0.000	0.000
58	A	537	ASP	-1	-0.870	-0.950	57.203	0.008	0.008	0.000	0.000	0.000	0.000
59	A	538	GLU	-1	-0.927	-0.969	59.967	0.006	0.006	0.000	0.000	0.000	0.000
60	A	539	ILE	0	-0.036	-0.022	59.290	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	540	LEU	0	0.006	0.003	58.111	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	541	GLY	0	0.024	0.020	62.239	0.000	0.000	0.000	0.000	0.000	0.000
63	A	542	PHE	0	-0.103	-0.049	65.195	0.000	0.000	0.000	0.000	0.000	0.000
64	A	543	ILE	0	-0.054	-0.015	61.995	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	544	SER	0	-0.096	-0.037	64.795	0.000	0.000	0.000	0.000	0.000	0.000
66	A	556	SER	0	0.023	-0.010	67.259	0.000	0.000	0.000	0.000	0.000	0.000
67	A	557	THR	0	-0.028	-0.019	62.649	0.000	0.000	0.000	0.000	0.000	0.000
68	A	558	GLU	-1	-0.724	-0.823	61.813	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	559	SER	0	0.008	-0.001	60.247	0.000	0.000	0.000	0.000	0.000	0.000
70	A	560	CYS	0	-0.060	-0.031	58.303	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	561	ASP	-1	-0.828	-0.928	57.082	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	562	LYS	1	0.857	0.924	56.282	0.005	0.005	0.000	0.000	0.000	0.000
73	A	563	HIS	1	0.855	0.934	53.356	0.014	0.014	0.000	0.000	0.000	0.000
74	A	564	LEU	0	-0.014	-0.020	52.366	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	565	ASP	-1	-0.878	-0.929	51.898	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	566	LEU	0	0.028	0.022	48.369	0.000	0.000	0.000	0.000	0.000	0.000
77	A	567	ALA	0	-0.031	-0.018	47.976	0.000	0.000	0.000	0.000	0.000	0.000
78	A	568	LEU	0	0.000	0.001	46.936	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	569	CYS	0	0.004	0.013	46.799	0.000	0.000	0.000	0.000	0.000	0.000
80	A	570	ARG	1	0.871	0.914	43.779	0.014	0.014	0.000	0.000	0.000	0.000
81	A	571	SER	0	-0.039	-0.037	42.416	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	572	TYR	0	-0.050	-0.016	41.843	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	573	GLU	-1	-0.886	-0.954	40.399	0.001	0.001	0.000	0.000	0.000	0.000
84	A	574	ALA	0	-0.040	-0.018	38.194	0.001	0.001	0.000	0.000	0.000	0.000
85	A	575	ALA	0	0.022	0.001	36.866	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	576	ALA	0	0.000	0.011	36.960	0.000	0.000	0.000	0.000	0.000	0.000
87	A	577	SER	0	-0.015	-0.025	34.689	0.004	0.004	0.000	0.000	0.000	0.000
88	A	578	ALA	0	0.019	0.015	32.605	0.003	0.003	0.000	0.000	0.000	0.000
89	A	579	LEU	0	-0.002	0.011	32.076	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	580	GLN	0	-0.072	-0.054	32.481	0.000	0.000	0.000	0.000	0.000	0.000
91	A	581	ILE	0	0.032	0.016	27.359	0.006	0.006	0.000	0.000	0.000	0.000
92	A	582	ALA	0	0.019	0.024	27.833	0.002	0.002	0.000	0.000	0.000	0.000
93	A	583	ALA	0	-0.029	-0.021	28.243	0.000	0.000	0.000	0.000	0.000	0.000
94	A	584	HIS	0	-0.032	-0.031	25.797	0.006	0.006	0.000	0.000	0.000	0.000
95	A	585	THR	0	-0.007	-0.014	23.663	0.003	0.003	0.000	0.000	0.000	0.000
96	A	586	ALA	0	-0.032	-0.005	23.720	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	587	PHE	0	-0.032	-0.012	23.448	0.002	0.002	0.000	0.000	0.000	0.000
98	A	588	VAL	0	0.057	0.027	19.174	0.008	0.008	0.000	0.000	0.000	0.000
99	A	589	ALA	0	0.017	0.014	19.888	0.002	0.002	0.000	0.000	0.000	0.000
100	A	590	LYS	1	0.880	0.927	20.346	0.000	0.000	0.000	0.000	0.000	0.000
101	A	591	SER	0	-0.035	-0.009	19.594	0.010	0.010	0.000	0.000	0.000	0.000
102	A	592	LEU	0	0.052	0.030	14.258	0.017	0.017	0.000	0.000	0.000	0.000
103	A	593	GLN	0	0.022	0.014	16.211	0.006	0.006	0.000	0.000	0.000	0.000
104	A	594	ALA	0	-0.021	-0.016	18.191	0.007	0.007	0.000	0.000	0.000	0.000
105	A	595	ASP	-1	-0.795	-0.881	13.906	0.188	0.188	0.000	0.000	0.000	0.000
106	A	596	ILE	0	0.001	-0.001	13.191	0.037	0.037	0.000	0.000	0.000	0.000
107	A	597	SER	0	-0.037	-0.014	14.565	0.016	0.016	0.000	0.000	0.000	0.000
108	A	598	GLN	0	0.013	0.013	15.546	0.032	0.032	0.000	0.000	0.000	0.000
109	A	599	ALA	0	0.018	-0.004	10.786	0.043	0.043	0.000	0.000	0.000	0.000
110	A	600	ALA	0	-0.007	0.000	12.839	0.060	0.060	0.000	0.000	0.000	0.000
111	A	601	GLN	0	-0.023	-0.026	14.628	0.013	0.013	0.000	0.000	0.000	0.000
112	A	602	ILE	0	-0.048	-0.011	12.792	0.007	0.007	0.000	0.000	0.000	0.000
113	A	603	ILE	0	-0.014	-0.013	9.353	0.040	0.040	0.000	0.000	0.000	0.000
114	A	604	ASN	0	-0.043	-0.012	13.137	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	605	SER	0	-0.083	-0.036	16.770	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	606	ASP	-1	-0.867	-0.919	17.469	0.429	0.429	0.000	0.000	0.000	0.000
117	A	607	PRO	0	0.011	0.016	12.947	0.077	0.077	0.000	0.000	0.000	0.000
118	A	608	SER	0	-0.027	-0.032	13.308	0.081	0.081	0.000	0.000	0.000	0.000
119	A	609	ASP	-1	-0.932	-0.953	12.775	0.765	0.765	0.000	0.000	0.000	0.000
120	A	610	ALA	0	-0.012	-0.026	7.567	0.015	0.015	0.000	0.000	0.000	0.000
121	A	611	GLN	0	0.027	-0.003	7.217	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	612	GLN	0	0.012	0.024	9.097	-0.151	-0.151	0.000	0.000	0.000	0.000
123	A	613	ALA	0	0.058	0.021	9.039	-0.100	-0.100	0.000	0.000	0.000	0.000
124	A	614	LEU	0	0.014	-0.006	2.797	-0.586	-0.098	0.126	-0.152	-0.462	0.000
125	A	615	ARG	1	0.919	0.968	6.229	-0.973	-0.973	0.000	0.000	0.000	0.000
126	A	616	ILE	0	-0.075	-0.041	8.914	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	617	LEU	0	0.051	0.019	6.340	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	618	ASN	0	0.020	0.033	7.002	-0.197	-0.197	0.000	0.000	0.000	0.000
129	A	619	ARG	1	0.823	0.888	8.037	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	620	THR	0	-0.043	-0.026	9.794	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	621	TYR	0	0.012	0.013	8.336	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	622	ASP	-1	-0.824	-0.881	10.451	0.162	0.162	0.000	0.000	0.000	0.000
133	A	623	ALA	0	0.013	0.001	13.135	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	624	ALA	0	-0.033	-0.024	13.298	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	625	SER	0	0.012	-0.008	14.088	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	626	TYR	0	0.030	0.017	15.959	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	627	LEU	0	-0.045	-0.023	17.906	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	628	CYS	0	-0.020	-0.004	18.501	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	629	ASP	-1	-0.886	-0.949	20.052	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	630	ALA	0	-0.008	-0.008	22.212	0.001	0.001	0.000	0.000	0.000	0.000
141	A	631	ALA	0	-0.019	-0.004	23.537	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	632	PHE	0	-0.025	-0.031	22.406	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	633	ASP	-1	-0.841	-0.895	26.549	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	634	GLU	-1	-0.884	-0.941	28.180	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	635	VAL	0	-0.042	-0.019	28.896	0.000	0.000	0.000	0.000	0.000	0.000
146	A	636	ARG	1	0.818	0.878	29.663	0.041	0.041	0.000	0.000	0.000	0.000
147	A	637	MET	0	0.015	0.013	32.639	0.002	0.002	0.000	0.000	0.000	0.000
148	A	638	SER	0	0.022	0.002	33.559	0.001	0.001	0.000	0.000	0.000	0.000
149	A	639	ALA	0	-0.019	-0.002	35.217	0.000	0.000	0.000	0.000	0.000	0.000
150	A	640	CYS	0	-0.003	0.001	36.438	0.003	0.003	0.000	0.000	0.000	0.000
151	A	641	ALA	0	0.052	0.031	38.621	0.002	0.002	0.000	0.000	0.000	0.000
152	A	642	MET	0	-0.043	-0.023	38.932	0.000	0.000	0.000	0.000	0.000	0.000
153	A	643	GLY	0	0.017	0.016	41.230	0.000	0.000	0.000	0.000	0.000	0.000
154	A	644	SER	0	0.017	-0.002	42.844	0.003	0.003	0.000	0.000	0.000	0.000
155	A	645	SER	0	0.012	0.013	44.493	0.002	0.002	0.000	0.000	0.000	0.000
156	A	646	THR	0	-0.061	-0.046	44.778	0.000	0.000	0.000	0.000	0.000	0.000
157	A	647	MET	0	0.011	0.013	47.163	0.001	0.001	0.000	0.000	0.000	0.000
158	A	648	GLY	0	0.043	0.013	48.990	0.002	0.002	0.000	0.000	0.000	0.000
159	A	649	ARG	1	0.946	0.960	48.324	0.042	0.042	0.000	0.000	0.000	0.000
160	A	650	ARG	1	0.767	0.878	47.238	0.038	0.038	0.000	0.000	0.000	0.000
161	A	651	TYR	0	0.021	-0.001	51.904	0.001	0.001	0.000	0.000	0.000	0.000
162	A	652	LEU	0	0.017	0.004	55.014	0.001	0.001	0.000	0.000	0.000	0.000
163	A	653	TRP	0	-0.030	-0.018	55.289	0.000	0.000	0.000	0.000	0.000	0.000
164	A	654	LEU	0	-0.034	-0.009	56.244	0.000	0.000	0.000	0.000	0.000	0.000
165	A	655	LYS	1	0.877	0.921	59.420	0.020	0.020	0.000	0.000	0.000	0.000
166	A	656	ASP	-1	-0.827	-0.880	61.517	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	657	CYS	0	-0.037	0.022	61.700	0.001	0.001	0.000	0.000	0.000	0.000
168	A	658	LYS	1	0.966	0.968	64.978	0.017	0.017	0.000	0.000	0.000	0.000
169	A	659	ILE	0	0.043	0.017	61.281	0.000	0.000	0.000	0.000	0.000	0.000
170	A	660	SER	0	0.033	0.016	63.279	0.001	0.001	0.000	0.000	0.000	0.000
171	A	661	PRO	0	0.073	0.010	61.661	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	662	ALA	0	0.025	0.028	59.705	0.000	0.000	0.000	0.000	0.000	0.000
173	A	663	SER	0	0.049	0.015	58.303	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	664	LYS	1	0.812	0.899	57.570	0.019	0.019	0.000	0.000	0.000	0.000
175	A	665	ASN	0	0.025	0.019	54.631	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	666	LYS	1	0.875	0.931	52.765	0.031	0.031	0.000	0.000	0.000	0.000
177	A	667	LEU	0	-0.006	-0.013	52.599	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	668	THR	0	-0.032	-0.036	51.961	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	669	VAL	0	0.015	0.014	49.347	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	670	ALA	0	-0.025	0.014	47.965	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	671	PRO	0	0.084	0.051	43.255	0.000	0.000	0.000	0.000	0.000	0.000
182	A	672	PHE	0	-0.059	-0.017	42.345	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	673	LYS	1	0.929	0.954	41.096	0.053	0.053	0.000	0.000	0.000	0.000
184	A	674	GLY	0	0.080	0.057	41.189	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	675	GLY	0	-0.009	-0.002	42.501	0.000	0.000	0.000	0.000	0.000	0.000
186	A	676	THR	0	-0.027	-0.026	44.881	0.003	0.003	0.000	0.000	0.000	0.000
187	A	677	LEU	0	-0.011	0.005	47.425	0.000	0.000	0.000	0.000	0.000	0.000
188	A	678	PHE	0	0.055	0.012	49.022	0.001	0.001	0.000	0.000	0.000	0.000
189	A	679	GLY	0	-0.003	0.026	47.539	0.001	0.001	0.000	0.000	0.000	0.000
190	A	680	GLY	0	-0.014	-0.024	48.386	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	681	GLU	-1	-0.845	-0.894	51.462	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	682	VAL	0	0.015	-0.007	53.003	0.002	0.002	0.000	0.000	0.000	0.000
193	A	683	HIS	0	0.020	0.005	55.515	0.002	0.002	0.000	0.000	0.000	0.000
194	A	684	LYS	1	0.855	0.936	57.192	0.039	0.039	0.000	0.000	0.000	0.000
195	A	685	VAL	0	0.010	0.011	59.004	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:465:HIS)